Archive for December, 2005

A new version of webmo has been recently released. For those of you unfamiliar with this piece of software it is a web-based front-end for several QC codes such as Gaussian and Molpro.

As part of the my teaching responsibilities in my new post I’ve had to “demonstrate” in the BSc and MChem practical sessions for molecular modelling where webmo is used. I must say that I was very impressed with it, as it is accessed with a web browser it’s OS agnostic and allows students to start running some calculations quickly. Whilst a student undertaking a final year project may benefit more from learning some UNIX and actually looking at the input and output files from QC codes, webmo seems ideal for one-off practical sessions or as part of a short course in QC – the graphical output allows for an easy intrepretation of results, and there’s no need to explain z-matrices as the GUI does a reasonably good job of allowing you to draw structures.

There’s a demo version (free to use) on the webmo website, and the software itself is available in both free (reduced features) and paid for (as Webmo-Pro) versions. I’d recommend anyone undertaking any QC work to check it out.

Schrödinger Inc are offering their molecular mechanics program maestro free for academic use. Although I personally don’t carry out any molecular mechanics calculcations as part of my research (yet), I thought it was probably worth grabbing a copy and giving it a go – it may be handy for producing starting geometries for QC calculations.

First impressions are that it’s quite difficult to use and the demo from the help menu is almost pointless, I was expecting some kind of tutorial to show me how to run calculations and instead I got the program doing various things on it’s own that you couldn’t interact with. Still, it seems capable of producing some really nice images so it may be worth a longer trial.